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benzyl 2-(phenylmethoxycarbonylmethylsulfanyl)acetate(CAS No. 7497-95-2)

benzyl 2-(phenylmethoxycarbonylmethylsulfanyl)acetate C18H18O4S (cas 7497-95-2) Molecular Structure

7497-95-2 Structure

Identification and Related Records

【Name】
benzyl 2-(phenylmethoxycarbonylmethylsulfanyl)acetate
【Iupac name】
benzyl 2-(2-oxo-2-phenylmethoxyethyl)sulfanylacetate
【CAS Registry number】
7497-95-2
【Synonyms】
benzyl 2-(phenylmethoxycarbonylmethylsulfanyl)acetate
【Molecular Formula】
C18H18O4S (Products with the same molecular formula)
【Molecular Weight】
0
【Inchi】
InChI=1/C18H18O4S/c19-17(21-11-15-7-3-1-4-8-15)13-23-14-18(20)22-12-16-9-5-2-6-10-16/h1-10H,11-14H2
【Canonical SMILES】
C1=CC=C(C=C1)COC(=O)CSCC(=O)OCC2=CC=CC=C2
【MOL File】
7497-95-2.mol

Chemical and Physical Properties

【Density】
1.224g/cm3
【Boiling Point】
455.3°C at 760 mmHg
【Refractive Index】
1.584
【Flash Point】
220.3°C
【Computed Properties】
Molecular Weight:330.39812 [g/mol]
Molecular Formula:C18H18O4S
XLogP3-AA:3.7
H-Bond Donor:0
H-Bond Acceptor:5
Rotatable Bond Count:10
Exact Mass:330.09258
MonoIsotopic Mass:330.09258
Topological Polar Surface Area:77.9
Heavy Atom Count:23
Formal Charge:0
Complexity:326
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:2
Feature 3D Ring Count:2
Effective Rotor Count:10
Conformer Sampling RMSD:1
CID Conformer Count:176

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